Predicting Minimum Energy Structure of a Peptide via a Modified Potential Smoothing Kernel

Leong, Wah June and Abu Hassan, Malik (2008) Predicting Minimum Energy Structure of a Peptide via a Modified Potential Smoothing Kernel. Malaysian Journal of Mathematical Sciences, 2 (2). pp. 29-39. ISSN 1823-8343

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Abstract

A global optimization approach is proposed for finding the global minimum energy configuration of a peptide. First, the original nonsmooth total potential energy function of a peptide, composed using the AMBER model, is transformed to a smoother function (shifted-impulsive transformation) via a procedure performed for each pair potential that constitute the total potential energy function. Then, the Potential Smoothing and Search (PSS) procedure is used to provide the global minimum. Based on this procedure global optimum solution is generated for a synthesis peptide named Compstatin.

Item Type:Article
Keyword:global minimum energy, peptide, AMBER model, Potential Smoothing and Search (PSS)
Faculty or Institute:Institute for Mathematical Research
Publisher:UPM Press
ID Code:12595
Deposited By: Najwani Amir Sariffudin
Deposited On:09 Jun 2011 09:24
Last Modified:27 May 2013 07:52

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